4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide

C17H21N3O5S — CID 60531309

IUPAC4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCCCOc1cc(NC(=O)c2scnc2C)c([N+](=O)[O-])cc1OCCC
InChIInChI=1S/C17H21N3O5S/c1-4-6-24-14-8-12(19-17(21)16-11(3)18-10-26-16)13(20(22)23)9-15(14)25-7-5-2/h8-10H,4-7H2,1-3H3,(H,19,21)
InChIKeyYGAALHYXWQRPCI-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.19
Rot. Bonds9

About 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide

4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 60531309) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID60531309
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCCCOc1cc(NC(=O)c2scnc2C)c([N+](=O)[O-])cc1OCCC
InChIInChI=1S/C17H21N3O5S/c1-4-6-24-14-8-12(19-17(21)16-11(3)18-10-26-16)13(20(22)23)9-15(14)25-7-5-2/h8-10H,4-7H2,1-3H3,(H,19,21)
InChIKeyYGAALHYXWQRPCI-UHFFFAOYSA-N
XLogP4.19
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-(2-nitro-4,5-dipropoxyphenyl)benzamide
CID 55460788
N-(2-nitro-4,5-dipropoxyphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134026408
N-(4,5-diethoxy-2-nitrophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 78829001
N-(2-nitro-4,5-dipropoxyphenyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 56506850
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55461123
(E)-N-(2-nitro-4,5-dipropoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 55461261
N-(4,5-diethoxy-2-nitrophenyl)butanamide
CID 86912973
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
N-(4,5-diethoxy-2-nitrophenyl)-2,4-dimethylbenzamide
CID 86912988
N-(4,5-diethoxy-2-nitrophenyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 112818690
N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
CID 2780656
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide (CID 60531309) is 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide is CCCOc1cc(NC(=O)c2scnc2C)c([N+](=O)[O-])cc1OCCC.
What is the InChIKey of 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is YGAALHYXWQRPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-6-24-14-8-12(19-17(21)16-11(3)18-10-26-16)13(20(22)23)9-15(14)25-7-5-2/h8-10H,4-7H2,1-3H3,(H,19,21).
What are the key properties of 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide?
4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-nitro-4,5-dipropoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 60531309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).